(3aR,6aS)-5-(1-methyl-3-phenyl-1H-pyrazole-5-carbonyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 414341
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: [C@]12([C@@H](CN(C(=O)c3n(nc(c3)c3ccccc3)C)C1)C(=O)NC2)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)C(=O)c1cc(nn1C)c1ccccc1)C(=O)O
• InChI: InChI=1S/C18H18N4O4/c1-21-14(7-13(20-21)11-5-3-2-4-6-11)16(24)22-8-12-15(23)19-9-18(12,10-22)17(25)26/h2-7,12H,8-10H2,1H3,(H,19,23)(H,25,26)/t12-,18+/m0/s1
• InChIKey: LWUIOPJVXPVFMH-KPZWWZAWSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-(1-methyl-3-phenyl-1H-pyrazole-5-carbonyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-5-(2-methyl-5-phenylpyrazole-3-carbonyl)-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-5-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7960172
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6811086
• LogD (pH = 7.4): -3.2387927
• Log P: 0.02583019
• 摩尔折射率: 102.921 cm^3
• 极化性: 35.879757 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.59
• LOG S: -1.74
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 3